[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl 4-methylbenzenesulfonate

C29H32N4O7S — CID 163729303

About [1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl 4-methylbenzenesulfonate

[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl 4-methylbenzenesulfonate (PubChem CID 163729303) has the molecular formula C29H32N4O7S and a molecular weight of 580.66 g/mol. Its IUPAC name is [1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl 4-methylbenzenesulfonate
• PubChem CID: 163729303
• Molecular Formula: C29H32N4O7S
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.20
• IUPAC Name: [1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCC2CN(C3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)cc1
• InChI: InChI=1S/C29H32N4O7S/c1-18-2-5-22(6-3-18)41(38,39)40-17-19-15-32(16-19)20-10-12-31(13-11-20)21-4-7-23-24(14-21)29(37)33(28(23)36)25-8-9-26(34)30-27(25)35/h2-7,14,19-20,25H,8-13,15-17H2,1H3,(H,30,34,35)
• InChIKey: GTEVAZJMEYNQGK-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 133.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl 4-methylbenzenesulfonate?

The IUPAC name of [1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl 4-methylbenzenesulfonate (CID 163729303) is [1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl 4-methylbenzenesulfonate.

What is the SMILES notation for [1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl 4-methylbenzenesulfonate?

The canonical SMILES for [1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CN(C3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)cc1.

What is the InChIKey of [1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl 4-methylbenzenesulfonate?

The InChIKey is GTEVAZJMEYNQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O7S/c1-18-2-5-22(6-3-18)41(38,39)40-17-19-15-32(16-19)20-10-12-31(13-11-20)21-4-7-23-24(14-21)29(37)33(28(23)36)25-8-9-26(34)30-27(25)35/h2-7,14,19-20,25H,8-13,15-17H2,1H3,(H,30,34,35).

What are the key properties of [1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl 4-methylbenzenesulfonate?

[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 580.66 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 163729303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).